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Compile Data Set for Download or QSAR

Found 506 hits from Celltech R&D Ltd   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50113399
PNG
(4-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-phenyl-...)
Show SMILES COc1ccc(cc1OC1CCCC1)C(Cc1ccc(N)cc1)c1ccccc1
Show InChI InChI=1/C26H29NO2/c1-28-25-16-13-21(18-26(25)29-23-9-5-6-10-23)24(20-7-3-2-4-8-20)17-19-11-14-22(27)15-12-19/h2-4,7-8,11-16,18,23-24H,5-6,9-10,17,27H2,1H3
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423n/an/an/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant phosphodiesterase 4A


Bioorg Med Chem Lett 12: 1451-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00202-0
BindingDB Entry DOI: 10.7270/Q22J6B5D
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50113373
PNG
(2-Cyclopentyloxy-4-(1,2-diphenyl-ethyl)-1-methoxy-...)
Show SMILES COc1ccc(cc1OC1CCCC1)C(Cc1ccccc1)c1ccccc1
Show InChI InChI=1/C26H28O2/c1-27-25-17-16-22(19-26(25)28-23-14-8-9-15-23)24(21-12-6-3-7-13-21)18-20-10-4-2-5-11-20/h2-7,10-13,16-17,19,23-24H,8-9,14-15,18H2,1H3
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1.17E+3n/an/an/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant phosphodiesterase 4A


Bioorg Med Chem Lett 12: 1451-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00202-0
BindingDB Entry DOI: 10.7270/Q22J6B5D
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50113366
PNG
(4-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-phenyl-...)
Show SMILES COc1ccc(cc1OC1CCCC1)C(CC1CCNCC1)c1ccccc1
Show InChI InChI=1/C25H33NO2/c1-27-24-12-11-21(18-25(24)28-22-9-5-6-10-22)23(20-7-3-2-4-8-20)17-19-13-15-26-16-14-19/h2-4,7-8,11-12,18-19,22-23,26H,5-6,9-10,13-17H2,1H3
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>8.00E+3n/an/an/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant phosphodiesterase 4A


Bioorg Med Chem Lett 12: 1451-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00202-0
BindingDB Entry DOI: 10.7270/Q22J6B5D
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50421639
PNG
(CHEMBL2110195)
Show SMILES CC(C)(C)C(=O)N\C(=C/c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H20Cl2N2O4/c1-21(2,3)20(29)25-16(19(27)28)11-12-7-9-13(10-8-12)24-18(26)17-14(22)5-4-6-15(17)23/h4-11H,1-3H3,(H,24,26)(H,25,29)(H,27,28)/b16-11-
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n/an/a 0.0500n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 to VCAM-1 binding


Bioorg Med Chem Lett 13: 805-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00019-2
BindingDB Entry DOI: 10.7270/Q25M670J
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111241
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-3-8-29(2)19-18(20(30)21(19)31)28-16(23(33)34)9-12-4-6-13(7-5-12)27-22(32)17-14(24)10-26-11-15(17)25/h4-7,10-11,16,28H,3,8-9H2,1-2H3,(H,27,32)(H,33,34)/t16-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111261
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C22H20Cl2N4O5/c1-3-28(2)18-17(19(29)20(18)30)27-15(22(32)33)8-11-4-6-12(7-5-11)26-21(31)16-13(23)9-25-10-14(16)24/h4-7,9-10,15,27H,3,8H2,1-2H3,(H,26,31)(H,32,33)/t15-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50113362
PNG
(1-{3-[1-((R)-3-Cyclopentyloxy-4-methoxy-phenyl)-2-...)
Show SMILES CCNC(=O)Nc1cccc(c1)[C@@H](Cc1ccncc1)c1ccc(OC)c(OC2CCCC2)c1
Show InChI InChI=1S/C28H33N3O3/c1-3-30-28(32)31-23-8-6-7-21(18-23)25(17-20-13-15-29-16-14-20)22-11-12-26(33-2)27(19-22)34-24-9-4-5-10-24/h6-8,11-16,18-19,24-25H,3-5,9-10,17H2,1-2H3,(H2,30,31,32)/t25-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant phosphodiesterase 4A


Bioorg Med Chem Lett 12: 1451-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00202-0
BindingDB Entry DOI: 10.7270/Q22J6B5D
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111240
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(N2CCSCC2)c(=O)c1=O
Show InChI InChI=1S/C23H20Cl2N4O5S/c24-14-10-26-11-15(25)17(14)22(32)27-13-3-1-12(2-4-13)9-16(23(33)34)28-18-19(21(31)20(18)30)29-5-7-35-8-6-29/h1-4,10-11,16,28H,5-9H2,(H,27,32)(H,33,34)/t16-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111251
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCN(CC)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-3-29(4-2)19-18(20(30)21(19)31)28-16(23(33)34)9-12-5-7-13(8-6-12)27-22(32)17-14(24)10-26-11-15(17)25/h5-8,10-11,16,28H,3-4,9H2,1-2H3,(H,27,32)(H,33,34)/t16-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111253
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(N2CCNCC2)c(=O)c1=O
Show InChI InChI=1S/C23H21Cl2N5O5/c24-14-10-27-11-15(25)17(14)22(33)28-13-3-1-12(2-4-13)9-16(23(34)35)29-18-19(21(32)20(18)31)30-7-5-26-6-8-30/h1-4,10-11,16,26,29H,5-9H2,(H,28,33)(H,34,35)/t16-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111238
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(N2CCCCC2)c(=O)c1=O
Show InChI InChI=1S/C24H22Cl2N4O5/c25-15-11-27-12-16(26)18(15)23(33)28-14-6-4-13(5-7-14)10-17(24(34)35)29-19-20(22(32)21(19)31)30-8-2-1-3-9-30/h4-7,11-12,17,29H,1-3,8-10H2,(H,28,33)(H,34,35)/t17-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111230
PNG
((S)-2-(2-Butylamino-3,4-dioxo-cyclobut-1-enylamino...)
Show SMILES CCCCNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-2-3-8-27-18-19(21(31)20(18)30)29-16(23(33)34)9-12-4-6-13(7-5-12)28-22(32)17-14(24)10-26-11-15(17)25/h4-7,10-11,16,27,29H,2-3,8-9H2,1H3,(H,28,32)(H,33,34)/t16-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111259
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(N2CCOCC2)c(=O)c1=O
Show InChI InChI=1S/C23H20Cl2N4O6/c24-14-10-26-11-15(25)17(14)22(32)27-13-3-1-12(2-4-13)9-16(23(33)34)28-18-19(21(31)20(18)30)29-5-7-35-8-6-29/h1-4,10-11,16,28H,5-9H2,(H,27,32)(H,33,34)/t16-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111248
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCN1CCN(CC1)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C25H25Cl2N5O5/c1-2-31-7-9-32(10-8-31)21-20(22(33)23(21)34)30-18(25(36)37)11-14-3-5-15(6-4-14)29-24(35)19-16(26)12-28-13-17(19)27/h3-6,12-13,18,30H,2,7-11H2,1H3,(H,29,35)(H,36,37)/t18-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111258
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C21H18Cl2N4O5/c1-27(2)17-16(18(28)19(17)29)26-14(21(31)32)7-10-3-5-11(6-4-10)25-20(30)15-12(22)8-24-9-13(15)23/h3-6,8-9,14,26H,7H2,1-2H3,(H,25,30)(H,31,32)/t14-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111256
PNG
((S)-2-(2-sec-Butylamino-3,4-dioxo-cyclobut-1-enyla...)
Show SMILES CCC(C)Nc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-3-11(2)27-18-19(21(31)20(18)30)29-16(23(33)34)8-12-4-6-13(7-5-12)28-22(32)17-14(24)9-26-10-15(17)25/h4-7,9-11,16,27,29H,3,8H2,1-2H3,(H,28,32)(H,33,34)/t11?,16-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111229
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CC(C)CNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-11(2)8-27-18-19(21(31)20(18)30)29-16(23(33)34)7-12-3-5-13(6-4-12)28-22(32)17-14(24)9-26-10-15(17)25/h3-6,9-11,16,27,29H,7-8H2,1-2H3,(H,28,32)(H,33,34)/t16-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114276
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H20Cl2N4O5S/c1-11(28)27-10-33-9-17(27)19(29)26-16(21(31)32)6-12-2-4-13(5-3-12)25-20(30)18-14(22)7-24-8-15(18)23/h2-5,7-8,16-17H,6,9-10H2,1H3,(H,25,30)(H,26,29)(H,31,32)/t16-,17+/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 from HL60 lysate in a protein-based ligand binding assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114291
PNG
((S)-2-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-3...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)c1c(Cl)cncc1Cl
Show InChI InChI=1S/C21H14Cl4N4O4/c22-12-6-26-7-13(23)17(12)19(30)28-11-3-1-10(2-4-11)5-16(21(32)33)29-20(31)18-14(24)8-27-9-15(18)25/h1-4,6-9,16H,5H2,(H,28,30)(H,29,31)(H,32,33)/t16-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 expressed in Jurkat cell line, in a cell-based adhesion assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111260
PNG
((S)-2-(2-Diethylamino-3,4-dioxo-cyclobut-1-enylami...)
Show SMILES CCN(CC)c1c(N[C@@H](Cc2ccc(cc2)-c2c(OC)cccc2OC)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C25H28N2O6/c1-5-27(6-2)22-21(23(28)24(22)29)26-17(25(30)31)14-15-10-12-16(13-11-15)20-18(32-3)8-7-9-19(20)33-4/h7-13,17,26H,5-6,14H2,1-4H3,(H,30,31)/t17-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111249
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C21H18Cl2N4O5/c1-2-25-16-17(19(29)18(16)28)27-14(21(31)32)7-10-3-5-11(6-4-10)26-20(30)15-12(22)8-24-9-13(15)23/h3-6,8-9,14,25,27H,2,7H2,1H3,(H,26,30)(H,31,32)/t14-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111244
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCC(C)Nc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C24H24Cl2N4O5/c1-3-4-12(2)28-19-20(22(32)21(19)31)30-17(24(34)35)9-13-5-7-14(8-6-13)29-23(33)18-15(25)10-27-11-16(18)26/h5-8,10-12,17,28,30H,3-4,9H2,1-2H3,(H,29,33)(H,34,35)/t12?,17-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114276
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H20Cl2N4O5S/c1-11(28)27-10-33-9-17(27)19(29)26-16(21(31)32)6-12-2-4-13(5-3-12)25-20(30)18-14(22)7-24-8-15(18)23/h2-5,7-8,16-17H,6,9-10H2,1H3,(H,25,30)(H,26,29)(H,31,32)/t16-,17+/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 from HL60 lysate in a protein-based ligand binding assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50113380
PNG
(4-{(R)-2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-[4-...)
Show SMILES COc1ccc(cc1OC1CCCC1)[C@H](Cc1ccncc1)c1ccc(cc1)N1CCCS1(=O)=O
Show InChI InChI=1S/C28H32N2O4S/c1-33-27-12-9-23(20-28(27)34-25-5-2-3-6-25)26(19-21-13-15-29-16-14-21)22-7-10-24(11-8-22)30-17-4-18-35(30,31)32/h7-16,20,25-26H,2-6,17-19H2,1H3/t26-/m1/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant phosphodiesterase 4A


Bioorg Med Chem Lett 12: 1451-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00202-0
BindingDB Entry DOI: 10.7270/Q22J6B5D
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114291
PNG
((S)-2-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-3...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)c1c(Cl)cncc1Cl
Show InChI InChI=1S/C21H14Cl4N4O4/c22-12-6-26-7-13(23)17(12)19(30)28-11-3-1-10(2-4-11)5-16(21(32)33)29-20(31)18-14(24)8-27-9-15(18)25/h1-4,6-9,16H,5H2,(H,28,30)(H,29,31)(H,32,33)/t16-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 from HL60 lysate in a protein-based ligand binding assay.


Bioorg Med Chem Lett 12: 1591-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00237-8
BindingDB Entry DOI: 10.7270/Q23T9JHK
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111225
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C20H16Cl2N4O5/c1-23-15-16(18(28)17(15)27)26-13(20(30)31)6-9-2-4-10(5-3-9)25-19(29)14-11(21)7-24-8-12(14)22/h2-5,7-8,13,23,26H,6H2,1H3,(H,25,29)(H,30,31)/t13-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111250
PNG
(2-(2-Allylamino-3,4-dioxo-cyclobut-1-enylamino)-3-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(NCC=C)c(=O)c1=O
Show InChI InChI=1S/C22H18Cl2N4O5/c1-2-7-26-17-18(20(30)19(17)29)28-15(22(32)33)8-11-3-5-12(6-4-11)27-21(31)16-13(23)9-25-10-14(16)24/h2-6,9-10,15,26,28H,1,7-8H2,(H,27,31)(H,32,33)/t15-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114316
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCS(=O)(=O)c1cc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)ncn1
Show InChI InChI=1S/C22H21Cl2N5O5S/c1-2-7-35(33,34)19-9-18(26-12-27-19)29-17(22(31)32)8-13-3-5-14(6-4-13)28-21(30)20-15(23)10-25-11-16(20)24/h3-6,9-12,17H,2,7-8H2,1H3,(H,28,30)(H,31,32)(H,26,27,29)/t17-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 expressed in Jurkat cell line, in a cell-based adhesion assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111236
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CC(C)Nc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C22H20Cl2N4O5/c1-10(2)26-17-18(20(30)19(17)29)28-15(22(32)33)7-11-3-5-12(6-4-11)27-21(31)16-13(23)8-25-9-14(16)24/h3-6,8-10,15,26,28H,7H2,1-2H3,(H,27,31)(H,32,33)/t15-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111232
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCCCNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C24H24Cl2N4O5/c1-2-3-4-9-28-19-20(22(32)21(19)31)30-17(24(34)35)10-13-5-7-14(8-6-13)29-23(33)18-15(25)11-27-12-16(18)26/h5-8,11-12,17,28,30H,2-4,9-10H2,1H3,(H,29,33)(H,34,35)/t17-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218255
PNG
(CHEMBL290100)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(oc12)C(C)=O
Show InChI InChI=1S/C17H12Cl2N2O4/c1-8(22)14-5-10-9(3-4-13(24-2)16(10)25-14)17(23)21-15-11(18)6-20-7-12(15)19/h3-7H,1-2H3,(H,20,21,23)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of Phosphodiesterase 4 (PDE-4) from human U937 cells


Bioorg Med Chem Lett 12: 1613-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00223-8
BindingDB Entry DOI: 10.7270/Q2D220S3
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111252
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(NCCCC(F)(F)F)c(=O)c1=O
Show InChI InChI=1S/C23H19Cl2F3N4O5/c24-13-9-29-10-14(25)16(13)21(35)31-12-4-2-11(3-5-12)8-15(22(36)37)32-18-17(19(33)20(18)34)30-7-1-6-23(26,27)28/h2-5,9-10,15,30,32H,1,6-8H2,(H,31,35)(H,36,37)/t15-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111226
PNG
(3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...)
Show SMILES COCCNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C22H20Cl2N4O6/c1-34-7-6-26-17-18(20(30)19(17)29)28-15(22(32)33)8-11-2-4-12(5-3-11)27-21(31)16-13(23)9-25-10-14(16)24/h2-5,9-10,15,26,28H,6-8H2,1H3,(H,27,31)(H,32,33)/t15-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111242
PNG
((S)-2-(2-Diethylamino-3,4-dioxo-cyclobut-1-enylami...)
Show SMILES CCN(CC)c1c(N[C@@H](Cc2ccc(cc2)-c2ccccc2OC)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C24H26N2O5/c1-4-26(5-2)21-20(22(27)23(21)28)25-18(24(29)30)14-15-10-12-16(13-11-15)17-8-6-7-9-19(17)31-3/h6-13,18,25H,4-5,14H2,1-3H3,(H,29,30)/t18-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111228
PNG
((S)-2-(2-Diethylamino-3,4-dioxo-cyclobut-1-enylami...)
Show SMILES CCN(CC)c1c(N[C@@H](Cc2ccc(Oc3ncccn3)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C21H22N4O5/c1-3-25(4-2)17-16(18(26)19(17)27)24-15(20(28)29)12-13-6-8-14(9-7-13)30-21-22-10-5-11-23-21/h5-11,15,24H,3-4,12H2,1-2H3,(H,28,29)/t15-/m0/s1
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111243
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C22H20Cl2N4O5/c1-2-7-26-17-18(20(30)19(17)29)28-15(22(32)33)8-11-3-5-12(6-4-11)27-21(31)16-13(23)9-25-10-14(16)24/h3-6,9-10,15,26,28H,2,7-8H2,1H3,(H,27,31)(H,32,33)/t15-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111254
PNG
((S)-2-(2-Cyclopropylamino-3,4-dioxo-cyclobut-1-eny...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(NC2CC2)c(=O)c1=O
Show InChI InChI=1S/C22H18Cl2N4O5/c23-13-8-25-9-14(24)16(13)21(31)27-12-3-1-10(2-4-12)7-15(22(32)33)28-18-17(19(29)20(18)30)26-11-5-6-11/h1-4,8-9,11,15,26,28H,5-7H2,(H,27,31)(H,32,33)/t15-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124117
PNG
((Z)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N\C(=C/c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H18Cl2N4O5S/c1-11(28)27-10-33-9-17(27)19(29)26-16(21(31)32)6-12-2-4-13(5-3-12)25-20(30)18-14(22)7-24-8-15(18)23/h2-8,17H,9-10H2,1H3,(H,25,30)(H,26,29)(H,31,32)/b16-6-/t17-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 to VCAM-1 binding


Bioorg Med Chem Lett 13: 805-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00019-2
BindingDB Entry DOI: 10.7270/Q25M670J
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111246
PNG
((S)-2-(2-Dibutylamino-3,4-dioxo-cyclobut-1-enylami...)
Show SMILES CCCCN(CCCC)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C27H30Cl2N4O5/c1-3-5-11-33(12-6-4-2)23-22(24(34)25(23)35)32-20(27(37)38)13-16-7-9-17(10-8-16)31-26(36)21-18(28)14-30-15-19(21)29/h7-10,14-15,20,32H,3-6,11-13H2,1-2H3,(H,31,36)(H,37,38)/t20-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114296
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCCS(=O)(=O)c1nc(C)cc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)n1
Show InChI InChI=1S/C23H23Cl2N5O5S/c1-3-8-36(34,35)23-27-13(2)9-19(30-23)29-18(22(32)33)10-14-4-6-15(7-5-14)28-21(31)20-16(24)11-26-12-17(20)25/h4-7,9,11-12,18H,3,8,10H2,1-2H3,(H,28,31)(H,32,33)(H,27,29,30)/t18-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 from HL60 lysate in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114300
PNG
(3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-ph...)
Show SMILES CCCS(=O)(=O)c1ccnc(NC(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c1
Show InChI InChI=1/C23H22Cl2N4O5S/c1-2-9-35(33,34)16-7-8-27-20(11-16)29-19(23(31)32)10-14-3-5-15(6-4-14)28-22(30)21-17(24)12-26-13-18(21)25/h3-8,11-13,19H,2,9-10H2,1H3,(H,27,29)(H,28,30)(H,31,32)
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n/an/a 2n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of very late antigen 4 from HL60 lysate in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1595-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00241-x
BindingDB Entry DOI: 10.7270/Q2028STM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111227
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-(3,4-dioxo...)
Show SMILES CCCNc1c(N[C@@H](Cc2ccc(cc2)-c2c(OC)cccc2OC)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C24H26N2O6/c1-4-12-25-20-21(23(28)22(20)27)26-16(24(29)30)13-14-8-10-15(11-9-14)19-17(31-2)6-5-7-18(19)32-3/h5-11,16,25-26H,4,12-13H2,1-3H3,(H,29,30)/t16-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50113389
PNG
(CHEMBL285766 | N-{4-[(R)-1-(3-Cyclopentyloxy-4-met...)
Show SMILES COc1ccc(cc1OC1CCCC1)[C@H](Cc1ccncc1)c1ccc(NS(C)(=O)=O)cc1
Show InChI InChI=1S/C26H30N2O4S/c1-31-25-12-9-21(18-26(25)32-23-5-3-4-6-23)24(17-19-13-15-27-16-14-19)20-7-10-22(11-8-20)28-33(2,29)30/h7-16,18,23-24,28H,3-6,17H2,1-2H3/t24-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant phosphodiesterase 4A


Bioorg Med Chem Lett 12: 1451-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00202-0
BindingDB Entry DOI: 10.7270/Q22J6B5D
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111231
PNG
((S)-2-(2-Cyclobutylamino-3,4-dioxo-cyclobut-1-enyl...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(NC2CCC2)c(=O)c1=O
Show InChI InChI=1S/C23H20Cl2N4O5/c24-14-9-26-10-15(25)17(14)22(32)28-13-6-4-11(5-7-13)8-16(23(33)34)29-19-18(20(30)21(19)31)27-12-2-1-3-12/h4-7,9-10,12,16,27,29H,1-3,8H2,(H,28,32)(H,33,34)/t16-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124112
PNG
((E)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2,...)
Show SMILES CC(C)(C)C(=O)N\C(=C\c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H20Cl2N2O4/c1-21(2,3)20(29)25-16(19(27)28)11-12-7-9-13(10-8-12)24-18(26)17-14(22)5-4-6-15(17)23/h4-11H,1-3H3,(H,24,26)(H,25,29)(H,27,28)/b16-11+
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n/an/a 2.70n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay


Bioorg Med Chem Lett 13: 805-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00019-2
BindingDB Entry DOI: 10.7270/Q25M670J
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50113372
PNG
(4-[(S)-2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-thi...)
Show SMILES COc1ccc(cc1OC1CCCC1)[C@H](Cc1ccncc1)c1ccsc1
Show InChI InChI=1S/C23H25NO2S/c1-25-22-7-6-18(15-23(22)26-20-4-2-3-5-20)21(19-10-13-27-16-19)14-17-8-11-24-12-9-17/h6-13,15-16,20-21H,2-5,14H2,1H3/t21-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant phosphodiesterase 4A


Bioorg Med Chem Lett 12: 1451-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00202-0
BindingDB Entry DOI: 10.7270/Q22J6B5D
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111240
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1c(N2CCSCC2)c(=O)c1=O
Show InChI InChI=1S/C23H20Cl2N4O5S/c24-14-10-26-11-15(25)17(14)22(32)27-13-3-1-12(2-4-13)9-16(23(33)34)28-18-19(21(31)20(18)30)29-5-7-35-8-6-29/h1-4,10-11,16,28H,5-9H2,(H,27,32)(H,33,34)/t16-/m0/s1
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n/an/a 3.10n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111251
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCN(CC)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-3-29(4-2)19-18(20(30)21(19)31)28-16(23(33)34)9-12-5-7-13(8-6-12)27-22(32)17-14(24)10-26-11-15(17)25/h5-8,10-11,16,28H,3-4,9H2,1-2H3,(H,27,32)(H,33,34)/t16-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50111247
PNG
((S)-2-(2-tert-Butylamino-3,4-dioxo-cyclobut-1-enyl...)
Show SMILES CC(C)(C)Nc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C23H22Cl2N4O5/c1-23(2,3)29-18-17(19(30)20(18)31)28-15(22(33)34)8-11-4-6-12(7-5-11)27-21(32)16-13(24)9-26-10-14(16)25/h4-7,9-10,15,28-29H,8H2,1-3H3,(H,27,32)(H,33,34)/t15-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00075-6
BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50219014
PNG
(CHEMBL149559)
Show SMILES CCc1cc2c(cnc(OC(F)F)c2o1)C(=O)Nc1c(Cl)c[n+]([O-])cc1Cl
Show InChI InChI=1S/C16H11Cl2F2N3O4/c1-2-7-3-8-9(4-21-15(13(8)26-7)27-16(19)20)14(24)22-12-10(17)5-23(25)6-11(12)18/h3-6,16H,2H2,1H3,(H,22,24)
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n/an/a 3.70n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of human phosphodiesterase 4 from U937 cells


Bioorg Med Chem Lett 12: 509-12 (2002)


Article DOI: 10.1016/s0960-894x(01)00786-7
BindingDB Entry DOI: 10.7270/Q2T43W9C
More data for this
Ligand-Target Pair
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